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High-temperature thermoelectric transport behavior of the Al/γ-Al2O3 interface: impact of electron and phonon scattering at nanoscale metal-ceramic contacts

Physical chemistry chemical physics : PCCP, 2018-05, Vol.2 (21), p.14513-14524

2018

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Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors

Current pharmaceutical design, 2019-01, Vol.25 (7), p.750

2019

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Negative thermal quenching of photoluminescence in a copper-organic framework emitter

Chemical communications (Cambridge, England), 2020-10, Vol.56 (8), p.1257-126

2020

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Chirality Dependence of Electron Transport Properties of Single-Walled GeC Nanotubes

Journal of physical chemistry. C, 2013-01, Vol.117 (1), p.515-521

2013

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Electron transport properties of zigzag single walled tin carbide nanotubes

Computational materials science, 2014-01, Vol.81, p.326-331

2014

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First principle study of the sensitivity of CO adsorption on pure and binary clusters of lead and silicon

The European physical journal. D, Atomic, molecular, and optical physics, 2014-07, Vol.68 (7), Article 201

2014

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Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV‑2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism

Journal of chemical information and modeling, 2023-06, Vol.63 (11), p.3404-3422

2023

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First-principles modeling of complexation of anticancer antibiotics with fullerene (C60) nanocage: Probing non-covalent interactions by vibrational and electronic spectroscopy

Journal of molecular structure, 2022-05, Vol.1255, p.132449, Article 132449

2022

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Noncovalent interaction assisted fullerene for the transportation of some brain anticancer drugs: A theoretical study

Journal of molecular graphics & modelling, 2017-03, Vol.72, p.187-200

2017

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High-temperature thermoelectric transport behavior of the Al/γ-Al 2 O 3 interface: impact of electron and phonon scattering at nanoscale metal-ceramic contacts

Physical chemistry chemical physics : PCCP, 2018-05, Vol.20 (21), p.14513-14524

2018

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Deciphering the Impact of Surface Defects and Functionalization on the Binding Strength and Electronic Properties of Graphene–Polypyrrole Nanocomposites: A First-Principles Approach

Journal of physical chemistry. C, 2019-03, Vol.123 (9), p.5447-5459

2019

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First-Principles Approach for Assessing Cold Electron Injection Efficiency of Dye-Sensitized Solar Cell: Elucidation of Mechanism of Charge Injection and Recombination

Journal of physical chemistry. C, 2020-02, Vol.124 (5), p.2817-2836

2020

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Enhanced Perovskite Solar Cell Performance via 2‑Amino-5-iodobenzoic Acid Passivation

ACS applied materials & interfaces, 2022-02, Vol.14 (4), p.5414-5424

2022

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Inhibition activities of catechol diether based non-nucleoside inhibitors against the HIV reverse transcriptase variants: Insights from molecular docking and ONIOM calculations

Journal of molecular graphics & modelling, 2017-08, Vol.75, p.294-305

2017

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5-Aminolevulinic acid functionalized boron-nitride and carbon nanotubes as drug delivery vehicles for skin anticancer drugs: a theoretical study

RSC advances, 2016-01, Vol.6 (95), p.92547-92559

2016

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Adsorption sensitivity of zigzag GeC nanotube towards N2, CO, SO2, HCN, NH3, and H2CO molecules

Chemical physics letters, 2013-07, Vol.577, p.107-113

2013

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Comparative QM/MM studies of H2 adsorption on lithium doped single walled armchair and zigzag nanotubes: SiCNT, GeCNT, and SnCNT

International journal of quantum chemistry, 2016-10, Vol.116 (20), p.1467-1476

2016

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Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations

Structural chemistry, 2024, Vol.35 (4), p.1059-1073

2024

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QM/MM study of the interaction between zigzag SnC nanotube and small toxic gas molecules

International journal of quantum chemistry, 2016-03, Vol.116 (6), p.411-420

2016

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Ultrahigh Capacitive Energy Density in Stratified 2D Nanofiller-Based Polymer Dielectric Films

ACS nano, 2023-10, Vol.17 (20), p.20262-20272

2023

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Prediction of binding modes and affinities of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide inhibitors to the carbonic anhydrase receptor by docking and ONIOM calculations

Journal of molecular graphics & modelling, 2016-01, Vol.63, p.38-48

2016

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Comparative QM/MM studies of H 2 adsorption on lithium doped single walled armchair and zigzag nanotubes: SiCNT, GeCNT, and SnCNT

International journal of quantum chemistry, 2016-10, Vol.116 (20), p.1467-1476

2016

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Electronic-Transport Properties of Single-Walled Zigzag SiGe Nanotubes

Journal of physical chemistry. C, 2014-08, Vol.118 (31), p.18153-18159

2014

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Electronic transport properties of thiol-ended Ge4, Sn2Ge2, and Sn4 nanoclusters: A DFT–NEGF study

Computational materials science, 2015-12, Vol.110, p.182-190

2015

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Structural and electronic properties of covalently functionalized 2-aminoethoxy-metallophthalocyanine–graphene hybrid materials: a computational study

RSC advances, 2015, Vol.5 (104), p.85730-85740

2015

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High-temperature thermoelectric transport behavior of the Al/γ-Al2O3 interface: impact of electron and phonon scattering at nanoscale metal-ceramic contacts

Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors

Negative thermal quenching of photoluminescence in a copper-organic framework emitter

Chirality Dependence of Electron Transport Properties of Single-Walled GeC Nanotubes

Electron transport properties of zigzag single walled tin carbide nanotubes

First principle study of the sensitivity of CO adsorption on pure and binary clusters of lead and silicon

Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV‑2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism

First-principles modeling of complexation of anticancer antibiotics with fullerene (C60) nanocage: Probing non-covalent interactions by vibrational and electronic spectroscopy

Noncovalent interaction assisted fullerene for the transportation of some brain anticancer drugs: A theoretical study

High-temperature thermoelectric transport behavior of the Al/γ-Al 2 O 3 interface: impact of electron and phonon scattering at nanoscale metal-ceramic contacts

Deciphering the Impact of Surface Defects and Functionalization on the Binding Strength and Electronic Properties of Graphene–Polypyrrole Nanocomposites: A First-Principles Approach

First-Principles Approach for Assessing Cold Electron Injection Efficiency of Dye-Sensitized Solar Cell: Elucidation of Mechanism of Charge Injection and Recombination

Enhanced Perovskite Solar Cell Performance via 2‑Amino-5-iodobenzoic Acid Passivation

Inhibition activities of catechol diether based non-nucleoside inhibitors against the HIV reverse transcriptase variants: Insights from molecular docking and ONIOM calculations

5-Aminolevulinic acid functionalized boron-nitride and carbon nanotubes as drug delivery vehicles for skin anticancer drugs: a theoretical study

Adsorption sensitivity of zigzag GeC nanotube towards N2, CO, SO2, HCN, NH3, and H2CO molecules

Comparative QM/MM studies of H2 adsorption on lithium doped single walled armchair and zigzag nanotubes: SiCNT, GeCNT, and SnCNT

Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations

QM/MM study of the interaction between zigzag SnC nanotube and small toxic gas molecules

Ultrahigh Capacitive Energy Density in Stratified 2D Nanofiller-Based Polymer Dielectric Films

Prediction of binding modes and affinities of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide inhibitors to the carbonic anhydrase receptor by docking and ONIOM calculations

Comparative QM/MM studies of H 2 adsorption on lithium doped single walled armchair and zigzag nanotubes: SiCNT, GeCNT, and SnCNT

Electronic-Transport Properties of Single-Walled Zigzag SiGe Nanotubes

Electronic transport properties of thiol-ended Ge4, Sn2Ge2, and Sn4 nanoclusters: A DFT–NEGF study

Structural and electronic properties of covalently functionalized 2-aminoethoxy-metallophthalocyanine–graphene hybrid materials: a computational study

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